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Chemical structure of Neochebulagic acid

GC38998

Neochebulagic acid

Also known as 4-[3-carboxy-1-[[6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid

Neochebulagic acid is isolated from Phyllanthus emblica?L

ChemicalCAS28196-46-5MW972.68FormulaC41H32O28
CAS number
28196-46-5
Molecular weight
972.68
Formula
C41H32O28
Solubility
Soluble in DMSO
InChIKey
MEUUWCKGFAIYFH-UHFFFAOYSA-N
Catalogue number
GC38998
Brand
GLPBIO
Computed properties PubChem CID 14483082 · XLogP 0 · TPSA 478 Ų · H-bond donors 15
XLogP
0
TPSA
478 Ų
H-bond donors
15
H-bond acceptors
28
Rotatable bonds
10
Heavy atoms
69

SMILES C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C(CC(=O)O)C6C(OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O

Computed descriptors from PubChem (CID 14483082), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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